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PUBCHEM-ZINC00956711

 MMsINC code: MMs02744310
Type: Neutral
Formula: C29H24N4O2S
SMILES:   S=C1NC(C(C(=O)Nc2ncccc2)=C(N1)c1ccccc1)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C29H24N4O2S/c34-28(31-24-13-7-8-18-30-24)25-26(21-11-5-2-6-12-21)32-29(36)33-27(25)22-14-16-23(17-15-22)35-19-20-9-3-1-4-10-20/h1-18,27H,19H2,(H,30,31,34)(H2,32,33,36)/t27-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.603 g/mol  logS: -7.9544  SlogP: 5.5913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127197  Sterimol/B1: 4.64466  Sterimol/B2: 5.51294  Sterimol/B3: 6.46457
  Sterimol/B4: 9.16729  Sterimol/L: 18.9578 
 
 Surface and Volume Properties
  Accessible surface: 791.776  Positive charged surface: 444.224  Negative charged surface: 347.552  Volume: 469.5
  Hydrophobic surface: 638.863  Hydrophilic surface: 152.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.